2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one

C25H30O3 — CID 3404224

IUPAC2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one
SMILESCCCOc1ccc(C=C2CCc3c(C)cc(C)cc3C2=O)c(OCCC)c1
InChIInChI=1S/C25H30O3/c1-5-11-27-21-9-7-19(24(16-21)28-12-6-2)15-20-8-10-22-18(4)13-17(3)14-23(22)25(20)26/h7,9,13-16H,5-6,8,10-12H2,1-4H3
InChIKeyINRBQPHRGZHUNP-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.09
Rot. Bonds7

About 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one

2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one (PubChem CID 3404224) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one
PubChem CID3404224
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one
SMILESCCCOc1ccc(C=C2CCc3c(C)cc(C)cc3C2=O)c(OCCC)c1
InChIInChI=1S/C25H30O3/c1-5-11-27-21-9-7-19(24(16-21)28-12-6-2)15-20-8-10-22-18(4)13-17(3)14-23(22)25(20)26/h7,9,13-16H,5-6,8,10-12H2,1-4H3
InChIKeyINRBQPHRGZHUNP-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one (CID 3404224) is 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one is CCCOc1ccc(C=C2CCc3c(C)cc(C)cc3C2=O)c(OCCC)c1.
What is the InChIKey of 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
The InChIKey is INRBQPHRGZHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-5-11-27-21-9-7-19(24(16-21)28-12-6-2)15-20-8-10-22-18(4)13-17(3)14-23(22)25(20)26/h7,9,13-16H,5-6,8,10-12H2,1-4H3.
What are the key properties of 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one?
2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one has a molecular weight of 378.51 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dipropoxyphenyl)methylidene]-5,7-dimethyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 3404224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).